tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

Introduction

CAS No. :	171049-41-5	MDL No. :	MFCD04973401
Formula :	C14H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AGRBXKCSGCUXST-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	22061016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.03
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.539 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.44 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.193 mg/ml ; 0.000776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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